GENERAL INFO

Title: 000083154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Cl 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1956.45642851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1975 -0.0010 -0.9697 0.9896

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2357 -71.7670 -65.0416 0.0003 -2.2920 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1956.45642664 Eh
Zero-point correction 0.064773 Eh
Thermal correction to Energy 0.073366 Eh
Thermal correction to Enthalpy 0.074310 Eh
Thermal correction to Gibbs Free Energy 0.030101 Eh
Sum of electronic and zero-point Energies -1956.391654 Eh
Sum of electronic and thermal Energies -1956.383061 Eh
Sum of electronic and thermal Enthalpies -1956.382117 Eh
Sum of electronic and thermal Free Energies -1956.426325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1086 -0.0012 0.9837 0.9897

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5731 -71.7662 -64.4974 0.0004 -1.5644 -0.0012

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